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PUBCHEM-ZINC06320398

 MMsINC code: MMs03671590
Type: Neutral
Formula: C14H19N4OS+
SMILES:   s1c2CCCCc2c2c1N=C(N(NC=[N+](C)C)C2=O)C
InChI:   InChI=1/C14H18N4OS/c1-9-16-13-12(10-6-4-5-7-11(10)20-13)14(19)18(9)15-8-17(2)3/h8H,4-7H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.399 g/mol  logS: -3.2918  SlogP: 1.93754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556871  Sterimol/B1: 2.50955  Sterimol/B2: 3.35775  Sterimol/B3: 3.52177
  Sterimol/B4: 7.38344  Sterimol/L: 14.9452 
 
 Surface and Volume Properties
  Accessible surface: 519.647  Positive charged surface: 395.531  Negative charged surface: 124.116  Volume: 276.875
  Hydrophobic surface: 419.231  Hydrophilic surface: 100.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.